ethyl 3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamido]azepane-1-carboxylate

• ChemBase编号: 624061
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1c(oc(c1CC(=O)NC1CN(C(=O)OCC)CCCC1)C)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCCCC(C1)NC(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H27N3O4/c1-3-27-21(26)24-12-8-7-11-17(14-24)22-19(25)13-18-15(2)28-20(23-18)16-9-5-4-6-10-16/h4-6,9-10,17H,3,7-8,11-14H2,1-2H3,(H,22,25)
• InChIKey: HPYBEZRDWPLCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamido]azepane-1-carboxylate
• IUPAC传统名: ethyl 3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamido]azepane-1-carboxylate
• 别名: ethyl 3-{[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino}azepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.251247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7115655
• LogD (pH = 7.4): 2.711572
• Log P: 2.711572
• 摩尔折射率: 115.1479 cm^3
• 极化性: 40.996807 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.91
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6